Geometry & MOs

Info

ID:	147435
PubChem CID:	53787091
Reduced:	PN7O8C14H18 (1)
Stoich.:	AB7C8D14E18 (1)
Weight, g/mol:	425.173942
ΔH_f, kcal/mol:	-306.31
Dipole, Da:	8.15
IP(EA), eV:	-9.42(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(2R)-2-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylbutoxy]phenyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=NC=C(N1)P(=O)(O)OC([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O

DOS

IR

Vibrations